USER MOD reduce.3.24.130724 H: found=0, std=0, add=56, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 56 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 8 ASN : amide:sc= 0.0983 K(o=0.098,f=-8!) USER MOD Single : A 11 CYS SG : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= 0.0349 X(o=0.035,f=-0.0074) USER MOD Single : A 15 ASN :FLIP amide:sc= -0.05 F(o=-1.3!,f=-0.05) USER MOD ----------------------------------------------------------------- ATOM 104 N ASN A 8 -2.861 -2.198 2.856 1.00 0.00 N ATOM 105 CA ASN A 8 -2.989 -3.540 2.293 1.00 0.00 C ATOM 106 C ASN A 8 -1.637 -4.238 2.200 1.00 0.00 C ATOM 107 O ASN A 8 -0.741 -3.783 1.491 1.00 0.00 O ATOM 108 CB ASN A 8 -3.615 -3.458 0.898 1.00 0.00 C ATOM 109 CG ASN A 8 -4.143 -4.792 0.406 1.00 0.00 C ATOM 110 OD1 ASN A 8 -3.391 -5.745 0.228 1.00 0.00 O ATOM 111 ND2 ASN A 8 -5.446 -4.863 0.176 1.00 0.00 N ATOM 0 HA ASN A 8 -3.629 -4.122 2.957 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -4.430 -2.734 0.913 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -2.871 -3.086 0.193 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -5.858 -5.733 -0.162 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -6.037 -4.048 0.337 1.00 0.00 H new ATOM 118 N PRO A 9 -1.476 -5.367 2.902 1.00 0.00 N ATOM 119 CA PRO A 9 -0.229 -6.131 2.882 1.00 0.00 C ATOM 120 C PRO A 9 0.073 -6.696 1.496 1.00 0.00 C ATOM 121 O PRO A 9 1.208 -6.643 1.028 1.00 0.00 O ATOM 122 CB PRO A 9 -0.476 -7.263 3.887 1.00 0.00 C ATOM 123 CG PRO A 9 -1.958 -7.371 3.998 1.00 0.00 C ATOM 124 CD PRO A 9 -2.497 -5.989 3.764 1.00 0.00 C ATOM 0 HA PRO A 9 0.632 -5.513 3.134 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -0.038 -8.199 3.541 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -0.024 -7.037 4.853 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -2.353 -8.073 3.263 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -2.249 -7.741 4.981 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -3.472 -6.015 3.278 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -2.621 -5.442 4.699 1.00 0.00 H new ATOM 132 N ALA A 10 -0.957 -7.225 0.841 1.00 0.00 N ATOM 133 CA ALA A 10 -0.810 -7.797 -0.490 1.00 0.00 C ATOM 134 C ALA A 10 -0.374 -6.740 -1.498 1.00 0.00 C ATOM 135 O ALA A 10 0.533 -6.971 -2.293 1.00 0.00 O ATOM 136 CB ALA A 10 -2.109 -8.455 -0.935 1.00 0.00 C ATOM 0 H ALA A 10 -1.905 -7.268 1.214 1.00 0.00 H new ATOM 0 HA ALA A 10 -0.032 -8.559 -0.444 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -1.980 -8.877 -1.932 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -2.373 -9.249 -0.236 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -2.905 -7.711 -0.956 1.00 0.00 H new ATOM 142 N CYS A 11 -1.015 -5.576 -1.457 1.00 0.00 N ATOM 143 CA CYS A 11 -0.671 -4.491 -2.371 1.00 0.00 C ATOM 144 C CYS A 11 0.762 -4.046 -2.116 1.00 0.00 C ATOM 145 O CYS A 11 1.543 -3.878 -3.050 1.00 0.00 O ATOM 146 CB CYS A 11 -1.627 -3.305 -2.206 1.00 0.00 C ATOM 147 SG CYS A 11 -1.547 -2.090 -3.565 1.00 0.00 S ATOM 0 H CYS A 11 -1.770 -5.360 -0.806 1.00 0.00 H new ATOM 0 HA CYS A 11 -0.764 -4.858 -3.393 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -2.647 -3.682 -2.129 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.403 -2.799 -1.267 1.00 0.00 H new ATOM 0 HG CYS A 11 -2.391 -1.128 -3.337 1.00 0.00 H new ATOM 152 N ARG A 12 1.092 -3.887 -0.839 1.00 0.00 N ATOM 153 CA ARG A 12 2.431 -3.481 -0.418 1.00 0.00 C ATOM 154 C ARG A 12 3.496 -4.440 -0.953 1.00 0.00 C ATOM 155 O ARG A 12 4.562 -4.012 -1.389 1.00 0.00 O ATOM 156 CB ARG A 12 2.490 -3.432 1.110 1.00 0.00 C ATOM 157 CG ARG A 12 3.779 -2.856 1.668 1.00 0.00 C ATOM 158 CD ARG A 12 3.839 -3.008 3.179 1.00 0.00 C ATOM 159 NE ARG A 12 2.699 -2.375 3.848 1.00 0.00 N ATOM 160 CZ ARG A 12 2.468 -2.447 5.161 1.00 0.00 C ATOM 161 NH1 ARG A 12 3.291 -3.131 5.951 1.00 0.00 N ATOM 162 NH2 ARG A 12 1.411 -1.833 5.679 1.00 0.00 N ATOM 0 H ARG A 12 0.442 -4.035 -0.067 1.00 0.00 H new ATOM 0 HA ARG A 12 2.637 -2.492 -0.827 1.00 0.00 H new ATOM 0 HB2 ARG A 12 1.652 -2.838 1.475 1.00 0.00 H new ATOM 0 HB3 ARG A 12 2.358 -4.442 1.499 1.00 0.00 H new ATOM 0 HG2 ARG A 12 4.632 -3.361 1.215 1.00 0.00 H new ATOM 0 HG3 ARG A 12 3.854 -1.802 1.402 1.00 0.00 H new ATOM 0 HD2 ARG A 12 3.865 -4.067 3.434 1.00 0.00 H new ATOM 0 HD3 ARG A 12 4.765 -2.568 3.550 1.00 0.00 H new ATOM 0 HE ARG A 12 2.041 -1.847 3.275 1.00 0.00 H new ATOM 0 HH11 ARG A 12 4.103 -3.604 5.554 1.00 0.00 H new ATOM 0 HH12 ARG A 12 3.110 -3.183 6.953 1.00 0.00 H new ATOM 0 HH21 ARG A 12 0.779 -1.309 5.074 1.00 0.00 H new ATOM 0 HH22 ARG A 12 1.231 -1.886 6.682 1.00 0.00 H new ATOM 176 N VAL A 13 3.205 -5.739 -0.912 1.00 0.00 N ATOM 177 CA VAL A 13 4.146 -6.747 -1.395 1.00 0.00 C ATOM 178 C VAL A 13 4.269 -6.706 -2.919 1.00 0.00 C ATOM 179 O VAL A 13 5.374 -6.713 -3.460 1.00 0.00 O ATOM 180 CB VAL A 13 3.740 -8.170 -0.948 1.00 0.00 C ATOM 181 CG1 VAL A 13 4.647 -9.221 -1.575 1.00 0.00 C ATOM 182 CG2 VAL A 13 3.775 -8.283 0.568 1.00 0.00 C ATOM 0 H VAL A 13 2.329 -6.117 -0.551 1.00 0.00 H new ATOM 0 HA VAL A 13 5.114 -6.508 -0.954 1.00 0.00 H new ATOM 0 HB VAL A 13 2.721 -8.351 -1.291 1.00 0.00 H new ATOM 0 HG11 VAL A 13 4.339 -10.212 -1.243 1.00 0.00 H new ATOM 0 HG12 VAL A 13 4.575 -9.163 -2.661 1.00 0.00 H new ATOM 0 HG13 VAL A 13 5.678 -9.041 -1.270 1.00 0.00 H new ATOM 0 HG21 VAL A 13 3.486 -9.291 0.864 1.00 0.00 H new ATOM 0 HG22 VAL A 13 4.783 -8.074 0.925 1.00 0.00 H new ATOM 0 HG23 VAL A 13 3.080 -7.564 1.003 1.00 0.00 H new ATOM 192 N ASN A 14 3.128 -6.661 -3.600 1.00 0.00 N ATOM 193 CA ASN A 14 3.101 -6.620 -5.062 1.00 0.00 C ATOM 194 C ASN A 14 3.763 -5.358 -5.585 1.00 0.00 C ATOM 195 O ASN A 14 4.630 -5.410 -6.457 1.00 0.00 O ATOM 196 CB ASN A 14 1.668 -6.688 -5.574 1.00 0.00 C ATOM 197 CG ASN A 14 1.091 -8.090 -5.527 1.00 0.00 C ATOM 198 OD1 ASN A 14 1.586 -8.998 -6.188 1.00 0.00 O ATOM 199 ND2 ASN A 14 0.040 -8.277 -4.745 1.00 0.00 N ATOM 0 H ASN A 14 2.206 -6.652 -3.163 1.00 0.00 H new ATOM 0 HA ASN A 14 3.655 -7.485 -5.426 1.00 0.00 H new ATOM 0 HB2 ASN A 14 1.043 -6.023 -4.978 1.00 0.00 H new ATOM 0 HB3 ASN A 14 1.636 -6.322 -6.600 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -0.387 -9.201 -4.677 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -0.343 -7.497 -4.211 1.00 0.00 H new ATOM 206 N ASN A 15 3.362 -4.223 -5.039 1.00 0.00 N ATOM 207 CA ASN A 15 3.934 -2.943 -5.437 1.00 0.00 C ATOM 208 C ASN A 15 4.518 -2.231 -4.221 1.00 0.00 C ATOM 209 O ASN A 15 3.793 -1.642 -3.418 1.00 0.00 O ATOM 210 CB ASN A 15 2.886 -2.056 -6.125 1.00 0.00 C ATOM 211 CG ASN A 15 2.612 -2.444 -7.572 1.00 0.00 C ATOM 212 OD1 ASN A 15 3.284 -3.475 -8.066 1.00 0.00 O flip ATOM 213 ND2 ASN A 15 1.799 -1.816 -8.247 1.00 0.00 N flip ATOM 0 H ASN A 15 2.643 -4.159 -4.319 1.00 0.00 H new ATOM 0 HA ASN A 15 4.732 -3.134 -6.154 1.00 0.00 H new ATOM 0 HB2 ASN A 15 1.954 -2.106 -5.562 1.00 0.00 H new ATOM 0 HB3 ASN A 15 3.222 -1.020 -6.093 1.00 0.00 H new ATOM 0 HD21 ASN A 15 1.298 -1.027 -7.838 1.00 0.00 H new ATOM 0 HD22 ASN A 15 1.626 -2.084 -9.216 1.00 0.00 H new